2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide

C31H35N7O4S — CID 22488509

IUPAC2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(C)c1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2CC(=O)NC(C)c2cccs2)nc(-n2ccnc2)n1
InChIInChI=1S/C31H35N7O4S/c1-20(2)24-16-28(35-31(34-24)37-9-8-32-18-37)38-11-10-36(30(40)14-22-6-7-25-26(13-22)42-19-41-25)17-23(38)15-29(39)33-21(3)27-5-4-12-43-27/h4-9,12-13,16,18,20-21,23H,10-11,14-15,17,19H2,1-3H3,(H,33,39)
InChIKeyFSTSCDYBXFAYKK-UHFFFAOYSA-N
MW601.73 g/mol
LogP4.10
Rot. Bonds9

About 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 22488509) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID22488509
Molecular FormulaC31H35N7O4S
Molecular Weight601.73 g/mol
Exact Mass601.25
IUPAC Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(C)c1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2CC(=O)NC(C)c2cccs2)nc(-n2ccnc2)n1
InChIInChI=1S/C31H35N7O4S/c1-20(2)24-16-28(35-31(34-24)37-9-8-32-18-37)38-11-10-36(30(40)14-22-6-7-25-26(13-22)42-19-41-25)17-23(38)15-29(39)33-21(3)27-5-4-12-43-27/h4-9,12-13,16,18,20-21,23H,10-11,14-15,17,19H2,1-3H3,(H,33,39)
InChIKeyFSTSCDYBXFAYKK-UHFFFAOYSA-N
XLogP4.10
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide (CID 22488509) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide is CC(C)c1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2CC(=O)NC(C)c2cccs2)nc(-n2ccnc2)n1.
What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is FSTSCDYBXFAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-20(2)24-16-28(35-31(34-24)37-9-8-32-18-37)38-11-10-36(30(40)14-22-6-7-25-26(13-22)42-19-41-25)17-23(38)15-29(39)33-21(3)27-5-4-12-43-27/h4-9,12-13,16,18,20-21,23H,10-11,14-15,17,19H2,1-3H3,(H,33,39).
What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide?
2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 601.73 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 22488509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).